sodium 2,3-di(propan-2-yl)benzenesulfonate

C12H17NaO3S — CID 23688935

IUPACsodium 2,3-di(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cccc(S(=O)(=O)[O-])c1C(C)C.[Na+]
InChIInChI=1S/C12H18O3S.Na/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4;/h5-9H,1-4H3,(H,13,14,15);/q;+1/p-1
InChIKeyVTCPSNKXCRXOFS-UHFFFAOYSA-M
MW264.32 g/mol
LogP-0.16
Rot. Bonds3

About sodium 2,3-di(propan-2-yl)benzenesulfonate

sodium 2,3-di(propan-2-yl)benzenesulfonate (PubChem CID 23688935) has the molecular formula C12H17NaO3S and a molecular weight of 264.32 g/mol. Its IUPAC name is sodium 2,3-di(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3-di(propan-2-yl)benzenesulfonate
PubChem CID23688935
Molecular FormulaC12H17NaO3S
Molecular Weight264.32 g/mol
Exact Mass264.08
IUPAC Namesodium 2,3-di(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cccc(S(=O)(=O)[O-])c1C(C)C.[Na+]
InChIInChI=1S/C12H18O3S.Na/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4;/h5-9H,1-4H3,(H,13,14,15);/q;+1/p-1
InChIKeyVTCPSNKXCRXOFS-UHFFFAOYSA-M
XLogP-0.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3-di(propan-2-yl)benzenesulfonate?
The IUPAC name of sodium 2,3-di(propan-2-yl)benzenesulfonate (CID 23688935) is sodium 2,3-di(propan-2-yl)benzenesulfonate.
What is the SMILES notation for sodium 2,3-di(propan-2-yl)benzenesulfonate?
The canonical SMILES for sodium 2,3-di(propan-2-yl)benzenesulfonate is CC(C)c1cccc(S(=O)(=O)[O-])c1C(C)C.[Na+].
What is the InChIKey of sodium 2,3-di(propan-2-yl)benzenesulfonate?
The InChIKey is VTCPSNKXCRXOFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O3S.Na/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4;/h5-9H,1-4H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2,3-di(propan-2-yl)benzenesulfonate?
sodium 2,3-di(propan-2-yl)benzenesulfonate has a molecular weight of 264.32 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 23688935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).